[gmx-users] Problem with Na
Mauricio Arenas Salinas
marenas at usach.cl
Fri Dec 5 19:07:01 CET 2003
hi All:
i try to do MD for protein with Na and water, but when
the EM finishes, the final structure does not
present/display moleculas of Na. To that can have this?
and q I can make to solve it?
topology:
Include forcefield parameters
#include "ffgmx2.itp"
; Include chain topologies
#include "cysk_A.itp"
#include "cysk_B.itp"
#include "ions.itp"
; Include water topology
#ifdef FLEX_SPC
#include "flexspc.itp"
#else
#include "spc.itp"
#endif
#ifdef POSRES_WATER
; Position restraint for each water oxygen
[ position_restraints ]
; i funct fcx fcy fcz
1 1 1000 1000 1000
#endif
[ system ]
; Name
Protein in water
[ molecules ]
; Compound #mols
Protein_A 1
Protein_B 1
SOL 23792
Na 12
Thank you very much
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